1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

C17H29N3O3 — CID 129432106

IUPAC1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESCc1noc(C)c1[C@H](C)NC(=O)NCCO[C@H]1CCCC[C@H]1C
InChIInChI=1S/C17H29N3O3/c1-11-7-5-6-8-15(11)22-10-9-18-17(21)19-12(2)16-13(3)20-23-14(16)4/h11-12,15H,5-10H2,1-4H3,(H2,18,19,21)/t11-,12+,15+/m1/s1
InChIKeyAVSZIITZOAKFPG-XUJVJEKNSA-N
MW323.44 g/mol
LogP3.25
Rot. Bonds6

About 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea

1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (PubChem CID 129432106) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
PubChem CID129432106
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
SMILESCc1noc(C)c1[C@H](C)NC(=O)NCCO[C@H]1CCCC[C@H]1C
InChIInChI=1S/C17H29N3O3/c1-11-7-5-6-8-15(11)22-10-9-18-17(21)19-12(2)16-13(3)20-23-14(16)4/h11-12,15H,5-10H2,1-4H3,(H2,18,19,21)/t11-,12+,15+/m1/s1
InChIKeyAVSZIITZOAKFPG-XUJVJEKNSA-N
XLogP3.25
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 124850689
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(5-methylhexan-2-yl)urea
CID 112828680
1-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea
CID 124728449
1-[2-(2-methylcyclohexyl)oxyethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 56781475
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95130552
3,5-dimethyl-N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-1,2-oxazole-4-sulfonamide
CID 51946575
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]acetic acid
CID 79242440
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631027
(2S)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidine-2-carboxamide
CID 103811457
1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[3-(2-fluorophenoxy)propyl]urea
CID 95904909
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 79236273

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The IUPAC name of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea (CID 129432106) is 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The canonical SMILES for 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is Cc1noc(C)c1[C@H](C)NC(=O)NCCO[C@H]1CCCC[C@H]1C.
What is the InChIKey of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
The InChIKey is AVSZIITZOAKFPG-XUJVJEKNSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-11-7-5-6-8-15(11)22-10-9-18-17(21)19-12(2)16-13(3)20-23-14(16)4/h11-12,15H,5-10H2,1-4H3,(H2,18,19,21)/t11-,12+,15+/m1/s1.
What are the key properties of 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea?
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea has a molecular weight of 323.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]urea is sourced from PubChem (CID 129432106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).